(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid

C15H18F2N2O7 — CID 119364709

IUPAC(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C15H18F2N2O7/c1-7(2)4-9(14(21)22)18-13(20)8-5-11(25-3)12(26-15(16)17)6-10(8)19(23)24/h5-7,9,15H,4H2,1-3H3,(H,18,20)(H,21,22)/t9-/m1/s1
InChIKeyLABVKAHYRRGTMJ-SECBINFHSA-N
MW376.31 g/mol
LogP2.43
Rot. Bonds9

About (2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid

(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid (PubChem CID 119364709) has the molecular formula C15H18F2N2O7 and a molecular weight of 376.31 g/mol. Its IUPAC name is (2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid
PubChem CID119364709
Molecular FormulaC15H18F2N2O7
Molecular Weight376.31 g/mol
Exact Mass376.11
IUPAC Name(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C15H18F2N2O7/c1-7(2)4-9(14(21)22)18-13(20)8-5-11(25-3)12(26-15(16)17)6-10(8)19(23)24/h5-7,9,15H,4H2,1-3H3,(H,18,20)(H,21,22)/t9-/m1/s1
InChIKeyLABVKAHYRRGTMJ-SECBINFHSA-N
XLogP2.43
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
CID 46516267
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
(2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 119364743
N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
CID 46547937
4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide
CID 24654795
4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide
CID 7297448
4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142
(2R)-2-[[2-(difluoromethoxy)-4-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119364700
4-(difluoromethoxy)-N'-[2-(4-fluorophenyl)acetyl]-5-methoxy-2-nitrobenzohydrazide
CID 34569772
4-(difluoromethoxy)-5-methoxy-N'-(2-naphthalen-2-yloxypropanoyl)-2-nitrobenzohydrazide
CID 46672369
N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55673054
N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
CID 119037234

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid (CID 119364709) is (2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid is COc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of (2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid?
The InChIKey is LABVKAHYRRGTMJ-SECBINFHSA-N. The full InChI is InChI=1S/C15H18F2N2O7/c1-7(2)4-9(14(21)22)18-13(20)8-5-11(25-3)12(26-15(16)17)6-10(8)19(23)24/h5-7,9,15H,4H2,1-3H3,(H,18,20)(H,21,22)/t9-/m1/s1.
What are the key properties of (2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 376.31 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119364709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).